GENERAL INFO
| Title: | /Anionic_Model _PW11Ru(H2O)O39_5- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304604 |
| Program: | AMS 2021.103 |
| Author: | Thompson, Jake |
| Formula: | H2O40PRuW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -5 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1729.86140292 | |
| COSMO surface volume: | 4603.08335303 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -394.453458 | eV |
| Kinetic Energy | 321.678875 | eV |
| Coulomb (Steric+OrbInt) Energy | 36.997756 | eV |
| XC Energy | -400.542159 | eV |
| Solvation | -30.688063 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -467.007052 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061726 |
| Orthogonalized Fragments: | 0.00055099925285 |
| SCF: | 0.00037726129026 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1120.01479335 | -232.42774126 | 1256.62176325 | 1340.20039241 | 700.61207544 | -2460.21518576 |
Timing
| Factor | |
|---|---|
| Cpu | 66281.79617100 |
| System | 292.16970400 |
| Elapsed | 67392.82434702 |
Input file
Report data
This HTML file
